Identification of Potential Lead Compounds for Glioblastoma Therapy via Molecular Docking, Ligand Optimization, and ADMET Analysis

Abstract

A brain tumor (sometimes referred to as brain cancer) occurs when a group of cells within the brain grow out of control, creating a mass. There are two main types of tumors: malignant (cancerous) tumors and benign (non-cancerous) tumors. These can be further classified as primary tumors, which start within the brain, and secondary tumors, which most commonly have spread from tumors located outside the brain, known as brain metastasis tumors. New developments in brain cancer treatments are improving brain cancer survival rates, especially for slow-growing tumors. In silico, or computational therapeutics or pharmacology, is a rapidly growing field that aims to analyze, capture, and integrate biological and medical data using different software and computational tools. In molecular docking studies, it is identified that compounds that exhibit the properties of a lead molecule possess more negative binding energy and form a highly stable ligand-receptor complex. These compounds will help in future research and development. Advancing these compounds through further studies will help develop potential and effective drugs for treating brain cancer.